Abstract
On the basis of density functional theory, the spin ground state of chromium-nitrosyl complex [Cr(H 2 O) 5 NO] 2 + (S = ½) is studied via B3LYP hybrid method. Its vibrational frequencies, atomic charges, and spin densities are analyzed. The excitation energies are evaluated using the CIS method. Our calculated N-O stretching frequency and excitation energies are in good agreement with the IR and UV-vis data. The related Cr I (H 2 O) 6 +, Cr I I (H 2 O) 6 2 + , and Cr I I I (H 2 O) 6 3 + complexes are employed as the reference compounds to determine the characteristics of the central Cr. Results indicate that the effective Cr oxidation state is close to Cr(I).
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